3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline

C16H20BrFN4O — CID 58964318

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OCCN1CC[C@H](F)C1
InChIInChI=1S/C16H20BrFN4O/c1-21-16(14(17)9-20-21)13-8-12(19)2-3-15(13)23-7-6-22-5-4-11(18)10-22/h2-3,8-9,11H,4-7,10,19H2,1H3/t11-/m0/s1
InChIKeyXFQMRUZKFMNZPL-NSHDSACASA-N
MW383.27 g/mol
LogP2.85
Rot. Bonds5

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline

3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline (PubChem CID 58964318) has the molecular formula C16H20BrFN4O and a molecular weight of 383.27 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline
PubChem CID58964318
Molecular FormulaC16H20BrFN4O
Molecular Weight383.27 g/mol
Exact Mass382.08
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline
SMILESCn1ncc(Br)c1-c1cc(N)ccc1OCCN1CC[C@H](F)C1
InChIInChI=1S/C16H20BrFN4O/c1-21-16(14(17)9-20-21)13-8-12(19)2-3-15(13)23-7-6-22-5-4-11(18)10-22/h2-3,8-9,11H,4-7,10,19H2,1H3/t11-/m0/s1
InChIKeyXFQMRUZKFMNZPL-NSHDSACASA-N
XLogP2.85
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(4-chlorophenyl)urea
CID 11627746
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 11684204
1-[3-(4-Bromo-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11719283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11750471
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-methoxy-phenyl)-urea
CID 11774776
1-(4-methoxyphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486657

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline (CID 58964318) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline is Cn1ncc(Br)c1-c1cc(N)ccc1OCCN1CC[C@H](F)C1.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline?
The InChIKey is XFQMRUZKFMNZPL-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrFN4O/c1-21-16(14(17)9-20-21)13-8-12(19)2-3-15(13)23-7-6-22-5-4-11(18)10-22/h2-3,8-9,11H,4-7,10,19H2,1H3/t11-/m0/s1.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline?
3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline has a molecular weight of 383.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]aniline is sourced from PubChem (CID 58964318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).